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Geometry for C4H6O2 (γ–Butyrolactone) 1A C1

1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N

MP2=FULL/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8863 -0.0003 0.0057   0.8862 0.0114 0.0080
C2 -0.0306 1.2038 0.1857   -0.0469 1.2037 0.1829
C3 -1.3985 0.6688 -0.2471   -1.4065 0.6497 -0.2522
C4 -1.2778 -0.8086 0.1458   -1.2675 -0.8250 0.1443
O5 0.1224 -1.1441 -0.0536   0.1375 -1.1425 -0.0507
O6 2.0955 -0.0265 -0.0761   2.0959 0.0009 -0.0706
H7 0.3491 2.0549 -0.3915   0.3231 2.0585 -0.3953
H8 -0.0167 1.4739 1.2542   -0.0393 1.4763 1.2508
H9 -1.5146 0.7578 -1.3371   -1.5209 0.7348 -1.3427
H10 -2.2491 1.1617 0.2420   -2.2648 1.1325 0.2336
H11 -1.8655 -1.4929 -0.4775   -1.8445 -1.5184 -0.4789
H12 -1.5230 -0.9727 1.2072   -1.5132 -0.9899 1.2055
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5241 2.3941 2.3144 1.3767 1.2123 2.1611 2.1325 2.8534 3.3521 3.1676 2.8625
C2 1.5241 1.5312 2.3679 2.3649 2.4703 1.0963 1.1022 2.1726 2.2196 3.3285 2.8298
C3 2.3941 1.5312 1.5334 2.3741 3.5666 2.2352 2.1935 1.0997 1.0981 2.2235 2.1966
C4 2.3144 2.3679 1.5334 1.4535 3.4699 3.3370 2.8335 2.1699 2.1988 1.0964 1.1017
O5 1.3767 2.3649 2.3741 1.4535 2.2678 3.2248 2.9297 2.8185 3.3208 2.0623 2.0800
O6 1.2123 2.4703 3.5666 3.4699 2.2678 2.7353 2.9124 3.9036 4.5154 4.2428 3.9542
H7 2.1611 1.0963 2.2352 3.3370 3.2248 2.7353 1.7832 2.4597 2.8195 4.1832 3.9022
H8 2.1325 1.1022 2.1935 2.8335 2.9297 2.9124 1.7832 3.0775 2.4709 3.9011 2.8734
H9 2.8534 2.1726 1.0997 2.1699 2.8185 3.9036 2.4597 3.0775 1.7878 2.4346 3.0770
H10 3.3521 2.2196 1.0981 2.1988 3.3208 4.5154 2.8195 2.4709 1.7878 2.7770 2.4524
H11 3.1676 3.3285 2.2235 1.0964 2.0623 4.2428 4.1832 3.9011 2.4346 2.7770 1.7962
H12 2.8625 2.8298 2.1966 1.1017 2.0800 3.9542 3.9022 2.8734 3.0770 2.4524 1.7962
Maximum atom distance is 4.5154Å between atoms O6 and H10.
picture of γ–Butyrolactone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 103.179 C1 O5 C4 109.688
C2 C1 O5 109.123 C2 C1 O6 128.691
C2 C3 C4 101.182 C3 C4 O5 105.247
O5 C1 O6 122.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.049 C1 C2 H8 107.490
C2 C3 H9 110.256 C2 C3 H10 114.157
C3 C2 H7 115.584 C3 C2 H8 111.771
C3 C4 H11 114.423 C3 C4 H12 111.891
C4 C3 H9 109.890 C4 C3 H10 112.289
O5 C4 H11 107.117 O5 C4 H12 108.190
H7 C2 H8 108.411 H9 C3 H10 108.865
H11 C4 H12 109.600

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.